![]() COSMO solvation model for xTB ( #274, #450).hessian projection of fixed atoms works now for L-ANCopt ( #433).threadsafe caching for GFN-FF neighbourlists and charges ( #467).consistent solvent names for hexane ( #436).Bugfix: transcription errors in (unused) STO-NG tables fixed ( #464) □.Bugfix: caching logic in Turbomole runner is fixed ( #448) □.Bugfix: more stable parallelisation of numerical differentation ( #465) □.Bugfix: projector matrix is now setup correctly in xtb-thermo subprogram ( #441) □.Bugfix: topological charges in GFN-FF are now calculated correctly ( #462) □.Thanks to Marcel Stahn ( Sebastian Spicher ( Christoph Plett ( Cyrille Lavigne ( and Miguel Steiner ( for contributing to this version. Felix Pultar ( made their first contribution in #584īugfix and maintenance release, some new features sneaked in here as well (COSMO solvation model).Albert Katbashev ( made their first contribution in #574.Jordy Schifferstein ( made their first contribution in #527.Christian Hölzer ( made their first contribution in #497.Use iso_c_binding for building signal handlers ( #622).Add hessian calculation to calculator type ( #569).Refactoring of external drivers ( #568, #582).Update handling of charges in GFN-FF ( #558, #609). ![]() ![]()
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